6-(3-Hydroxypropanoyl)-1,3-dimethylpteridine-2,4-dione
| Internal ID | fb0d1aaa-618b-45d7-a086-52094d21d7ee |
| Taxonomy | Organoheterocyclic compounds > Pteridines and derivatives |
| IUPAC Name | 6-(3-hydroxypropanoyl)-1,3-dimethylpteridine-2,4-dione |
| SMILES (Canonical) | CN1C2=NC=C(N=C2C(=O)N(C1=O)C)C(=O)CCO |
| SMILES (Isomeric) | CN1C2=NC=C(N=C2C(=O)N(C1=O)C)C(=O)CCO |
| InChI | InChI=1S/C11H12N4O4/c1-14-9-8(10(18)15(2)11(14)19)13-6(5-12-9)7(17)3-4-16/h5,16H,3-4H2,1-2H3 |
| InChI Key | HNCOUEMBSQYJMY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H12N4O4 |
| Molecular Weight | 264.24 g/mol |
| Exact Mass | 264.08585488 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | -1.40 |
| Atomic LogP (AlogP) | -1.41 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9868 | 98.68% |
| Caco-2 | - | 0.7268 | 72.68% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7358 | 73.58% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9092 | 90.92% |
| OATP1B3 inhibitior | + | 0.9424 | 94.24% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6322 | 63.22% |
| BSEP inhibitior | - | 0.7348 | 73.48% |
| P-glycoprotein inhibitior | - | 0.9461 | 94.61% |
| P-glycoprotein substrate | - | 0.8619 | 86.19% |
| CYP3A4 substrate | + | 0.5075 | 50.75% |
| CYP2C9 substrate | - | 0.8217 | 82.17% |
| CYP2D6 substrate | - | 0.8650 | 86.50% |
| CYP3A4 inhibition | - | 0.8534 | 85.34% |
| CYP2C9 inhibition | - | 0.6907 | 69.07% |
| CYP2C19 inhibition | - | 0.7172 | 71.72% |
| CYP2D6 inhibition | - | 0.9458 | 94.58% |
| CYP1A2 inhibition | - | 0.5470 | 54.70% |
| CYP2C8 inhibition | - | 0.9007 | 90.07% |
| CYP inhibitory promiscuity | - | 0.8473 | 84.73% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6525 | 65.25% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | - | 0.9863 | 98.63% |
| Skin irritation | - | 0.8349 | 83.49% |
| Skin corrosion | - | 0.9557 | 95.57% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7340 | 73.40% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.5185 | 51.85% |
| skin sensitisation | - | 0.9186 | 91.86% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.4830 | 48.30% |
| Acute Oral Toxicity (c) | III | 0.7354 | 73.54% |
| Estrogen receptor binding | - | 0.7773 | 77.73% |
| Androgen receptor binding | - | 0.8025 | 80.25% |
| Thyroid receptor binding | - | 0.6153 | 61.53% |
| Glucocorticoid receptor binding | + | 0.5907 | 59.07% |
| Aromatase binding | - | 0.5855 | 58.55% |
| PPAR gamma | + | 0.5480 | 54.80% |
| Honey bee toxicity | - | 0.9635 | 96.35% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.8200 | 82.00% |
| Fish aquatic toxicity | - | 0.9163 | 91.63% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.16% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.80% | 83.82% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.06% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.88% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.59% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.14% | 99.23% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 85.89% | 94.42% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.86% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.80% | 95.56% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 84.66% | 93.10% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.98% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.04% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101916233 |
| LOTUS | LTS0068084 |
| wikiData | Q105030806 |